2-(3-bromophenoxy)-2-phenylacetic acid

• ChemBase ID: 259856
• Molecular Formular: C14H11BrO3
• Molecular Mass: 307.13934
• Monoisotopic Mass: 305.98915621
• SMILES: C(C(=O)O)(Oc1cc(Br)ccc1)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)OC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H11BrO3/c15-11-7-4-8-12(9-11)18-13(14(16)17)10-5-2-1-3-6-10/h1-9,13H,(H,16,17)
• InChIKey: JOQPWSHPJXCJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenoxy)-2-phenylacetic acid
• IUPAC Traditional name: 3-bromophenoxy(phenyl)acetic acid
• Synonyms: 2-(3-bromophenoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09718887
• PubChem SID: 164315766
• PubChem CID: 22684335

CALCULATED PROPERTIES

• Acid pKa: 2.8575203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4082434
• LogD (pH = 7.4): 0.5094856
• Log P: 3.99874
• Molar Refractivity: 70.5865 cm^3
• Polarizability: 27.580727 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.84

Product Information

• Purity: 95%